1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one

C25H28N4O4 — CID 121381129

IUPAC1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one
SMILESCCc1ccccc1Oc1ccc(OCc2c(OC)cccc2N2NNN(C)C2=O)c(C)c1
InChIInChI=1S/C25H28N4O4/c1-5-18-9-6-7-11-23(18)33-19-13-14-22(17(2)15-19)32-16-20-21(10-8-12-24(20)31-4)29-25(30)28(3)26-27-29/h6-15,26-27H,5,16H2,1-4H3
InChIKeyGDNVRMZJQKEKNV-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.73
Rot. Bonds8

About 1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one

1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one (PubChem CID 121381129) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one.

Molecular Properties

Compound Name1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one
PubChem CID121381129
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one
SMILESCCc1ccccc1Oc1ccc(OCc2c(OC)cccc2N2NNN(C)C2=O)c(C)c1
InChIInChI=1S/C25H28N4O4/c1-5-18-9-6-7-11-23(18)33-19-13-14-22(17(2)15-19)32-16-20-21(10-8-12-24(20)31-4)29-25(30)28(3)26-27-29/h6-15,26-27H,5,16H2,1-4H3
InChIKeyGDNVRMZJQKEKNV-UHFFFAOYSA-N
XLogP4.73
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one with MolForge

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Related Compounds

1-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methoxy]-3-methylphenyl]-4-methyltetrazolidin-5-one
CID 118054278
2-[(2-ethylphenoxy)methyl]-1-methoxy-4-methylbenzene
CID 64766047
S-methyl 3-[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl]propanethioate
CID 122626724
1-[3-methoxy-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121384769
1-[3-methoxy-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368282
1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118522258
1-[3-ethyl-2-[[2-methyl-4-(1H-pyrazol-5-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118236635
1-[3-methoxy-2-[[2-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121368291
1-[2-[[4-(1-butylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236245
1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140804085
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methoxyphenyl] propanoate
CID 122626526
4-[2-[(4-hydroxy-2,5-dimethylphenoxy)methyl]-3-methoxyphenyl]-1H-tetrazol-5-one
CID 137255187

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one?
The IUPAC name of 1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one (CID 121381129) is 1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one.
What is the SMILES notation for 1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one?
The canonical SMILES for 1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one is CCc1ccccc1Oc1ccc(OCc2c(OC)cccc2N2NNN(C)C2=O)c(C)c1.
What is the InChIKey of 1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one?
The InChIKey is GDNVRMZJQKEKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-5-18-9-6-7-11-23(18)33-19-13-14-22(17(2)15-19)32-16-20-21(10-8-12-24(20)31-4)29-25(30)28(3)26-27-29/h6-15,26-27H,5,16H2,1-4H3.
What are the key properties of 1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one?
1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one has a molecular weight of 448.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(2-ethylphenoxy)-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazolidin-5-one is sourced from PubChem (CID 121381129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).